(2R,4aS,7R,8R,8aS)-8-azido-6-fluoro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C20H20FN3O4 — CID 134934465

IUPAC(2R,4aS,7R,8R,8aS)-8-azido-6-fluoro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILES[N-]=[N+]=N[C@@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@@H]2OC(F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H20FN3O4/c21-19-18(25-11-13-7-3-1-4-8-13)16(23-24-22)17-15(27-19)12-26-20(28-17)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2/t15-,16+,17+,18+,19?,20+/m0/s1
InChIKeyOCRRTEHGLWPYOB-VCTZBMFDSA-N
MW385.40 g/mol
LogP4.06
Rot. Bonds5

About (2R,4aS,7R,8R,8aS)-8-azido-6-fluoro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aS,7R,8R,8aS)-8-azido-6-fluoro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 134934465) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is (2R,4aS,7R,8R,8aS)-8-azido-6-fluoro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aS,7R,8R,8aS)-8-azido-6-fluoro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID134934465
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name(2R,4aS,7R,8R,8aS)-8-azido-6-fluoro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILES[N-]=[N+]=N[C@@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@@H]2OC(F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C20H20FN3O4/c21-19-18(25-11-13-7-3-1-4-8-13)16(23-24-22)17-15(27-19)12-26-20(28-17)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2/t15-,16+,17+,18+,19?,20+/m0/s1
InChIKeyOCRRTEHGLWPYOB-VCTZBMFDSA-N
XLogP4.06
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

6-Methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine
CID 326201
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CID 170453114
(2R,4aR,6R,7R,8S,8aS)-8-azido-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 177643142
(2R,3S,4S,5R,6S)-4-azido-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxan-3-ol
CID 177655189
(2R,3S,4S,5R,6R)-4-azido-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxan-3-ol
CID 177655360
(2R,4aR,6S,7R,8S,8aS)-8-azido-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 177657317
(2R,4aR,6R,7S,8S,8aR)-6-fluoro-7-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 21595961
Uoxlcnzvjydkil-salivdarsa-
CID 21671334
Agn-PC-00efma
CID 4190357
D-Glucopyranose, 2-azido-2-deoxy-3,4-bis-o-(phenylmethyl)-1,6-diacetate
CID 12775727
(3R,4R,5R,6R)-3-azido-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxane
CID 12041215
(2R,4aR,6S,7S,8S,8aS)-8-azido-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 21586038

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,7R,8R,8aS)-8-azido-6-fluoro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2R,4aS,7R,8R,8aS)-8-azido-6-fluoro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 134934465) is (2R,4aS,7R,8R,8aS)-8-azido-6-fluoro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (2R,4aS,7R,8R,8aS)-8-azido-6-fluoro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2R,4aS,7R,8R,8aS)-8-azido-6-fluoro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is [N-]=[N+]=N[C@@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@@H]2OC(F)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,4aS,7R,8R,8aS)-8-azido-6-fluoro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is OCRRTEHGLWPYOB-VCTZBMFDSA-N. The full InChI is InChI=1S/C20H20FN3O4/c21-19-18(25-11-13-7-3-1-4-8-13)16(23-24-22)17-15(27-19)12-26-20(28-17)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2/t15-,16+,17+,18+,19?,20+/m0/s1.
What are the key properties of (2R,4aS,7R,8R,8aS)-8-azido-6-fluoro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aS,7R,8R,8aS)-8-azido-6-fluoro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 385.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,7R,8R,8aS)-8-azido-6-fluoro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 134934465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).